1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone

C18H21N5O2 — CID 97458395

IUPAC1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C18H21N5O2/c24-18(7-14-3-1-2-4-21-14)23-6-5-22-12-16(8-15(22)11-23)25-17-9-19-13-20-10-17/h1-4,9-10,13,15-16H,5-8,11-12H2/t15-,16+/m0/s1
InChIKeyJKUMCTUOCQLHJC-JKSUJKDBSA-N
MW339.40 g/mol
LogP0.78
Rot. Bonds4

About 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone

1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (PubChem CID 97458395) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
PubChem CID97458395
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C18H21N5O2/c24-18(7-14-3-1-2-4-21-14)23-6-5-22-12-16(8-15(22)11-23)25-17-9-19-13-20-10-17/h1-4,9-10,13,15-16H,5-8,11-12H2/t15-,16+/m0/s1
InChIKeyJKUMCTUOCQLHJC-JKSUJKDBSA-N
XLogP0.78
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (CID 97458395) is 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.
What is the InChIKey of 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The InChIKey is JKUMCTUOCQLHJC-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-18(7-14-3-1-2-4-21-14)23-6-5-22-12-16(8-15(22)11-23)25-17-9-19-13-20-10-17/h1-4,9-10,13,15-16H,5-8,11-12H2/t15-,16+/m0/s1.
What are the key properties of 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 339.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97458395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).